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Hypocrellin D

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1e6ceccc-61b6-4663-8f80-dd210c882f3a
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name (12R,13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m1/s1
InChI Key UVHNWRDTZAYVST-DJUQAAIZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H26O12
Molecular Weight 578.50 g/mol
Exact Mass 578.14242626 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.10

Synonyms

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CHEBI:66059
(3R,4S)-3-acetyl-1,4,7-trihydroxy-2,6,10,13-tetramethoxy-4-methyl-4,5-dihydro-3H-cyclohepta[1,2-a:7,6-a']dinaphthalene-8,11,12,15-tetrone
CHEMBL501376
Q27134570
(12R,13S)-12-acetyl-9,13,17-trihydroxy-5,10,16,21-tetramethoxy-13-methylpentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),5,9,16,18(23),20-octaene-4,7,19,22-tetrone

2D Structure

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2D Structure of Hypocrellin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.07% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.02% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.12% 89.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.32% 92.68%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.12% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.75% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.27% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.25% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.15% 93.99%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.65% 85.30%
CHEMBL2535 P11166 Glucose transporter 80.91% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 80.35% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 12004204
LOTUS LTS0135645
wikiData Q27134570